GENERAL INFO

Title: 000087049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 1 O 2 P 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1103.51767185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0126 0.8824 2.9432 3.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7094 -78.7670 -63.4770 0.1853 -0.0206 -3.5800

JOB |

Energies

Energy Value Units
SCF Done: -1103.51763064 Eh
Zero-point correction 0.167238 Eh
Thermal correction to Energy 0.180740 Eh
Thermal correction to Enthalpy 0.181685 Eh
Thermal correction to Gibbs Free Energy 0.124546 Eh
Sum of electronic and zero-point Energies -1103.350393 Eh
Sum of electronic and thermal Energies -1103.336890 Eh
Sum of electronic and thermal Enthalpies -1103.335946 Eh
Sum of electronic and thermal Free Energies -1103.393085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0341 -0.5937 3.0145 3.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7037 -77.6713 -65.0707 0.0140 0.1017 4.3873

Report data Creative Commons License
This HTML file Creative Commons License